2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

C38H32F4N8O2S — CID 71455739

IUPAC2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C38H32F4N8O2S/c1-21-22(2)36(38(52)48-44-18-34-46-30-8-4-6-10-32(30)50(34)20-24-12-14-26(40)16-28(24)42)53-35(21)37(51)47-43-17-33-45-29-7-3-5-9-31(29)49(33)19-23-11-13-25(39)15-27(23)41/h3-16,43-44H,17-20H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyKPONOQIAKCXPSZ-UHFFFAOYSA-N
MW740.79 g/mol
LogP6.59
Rot. Bonds12

About 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (PubChem CID 71455739) has the molecular formula C38H32F4N8O2S and a molecular weight of 740.79 g/mol. Its IUPAC name is 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.

Molecular Properties

Compound Name2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
PubChem CID71455739
Molecular FormulaC38H32F4N8O2S
Molecular Weight740.79 g/mol
Exact Mass740.23
IUPAC Name2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)c1C
InChIInChI=1S/C38H32F4N8O2S/c1-21-22(2)36(38(52)48-44-18-34-46-30-8-4-6-10-32(30)50(34)20-24-12-14-26(40)16-28(24)42)53-35(21)37(51)47-43-17-33-45-29-7-3-5-9-31(29)49(33)19-23-11-13-25(39)15-27(23)41/h3-16,43-44H,17-20H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyKPONOQIAKCXPSZ-UHFFFAOYSA-N
XLogP6.59
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The IUPAC name of 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (CID 71455739) is 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.
What is the SMILES notation for 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The canonical SMILES for 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)c1C.
What is the InChIKey of 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The InChIKey is KPONOQIAKCXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F4N8O2S/c1-21-22(2)36(38(52)48-44-18-34-46-30-8-4-6-10-32(30)50(34)20-24-12-14-26(40)16-28(24)42)53-35(21)37(51)47-43-17-33-45-29-7-3-5-9-31(29)49(33)19-23-11-13-25(39)15-27(23)41/h3-16,43-44H,17-20H2,1-2H3,(H,47,51)(H,48,52).
What are the key properties of 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide has a molecular weight of 740.79 g/mol, XLogP of 6.59, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',5-N'-bis[[1-[(2,4-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is sourced from PubChem (CID 71455739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).